1-benzyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase ID: 279140
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: n1(c(=O)[nH]c2c1ccnc2)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c2c(n1Cc1ccccc1)ccnc2
• InChI: InChI=1S/C13H11N3O/c17-13-15-11-8-14-7-6-12(11)16(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,17)
• InChIKey: UGUBTPDUZBYMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC Traditional name: 1-benzyl-3H-imidazo[4,5-c]pyridin-2-one
• Synonyms: 1-benzyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

Database IDs

• MDL Number: MFCD00182366
• PubChem SID: 164335050
• PubChem CID: 789934

CALCULATED PROPERTIES

• Acid pKa: 12.243086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6888645
• LogD (pH = 7.4): 1.6970972
• Log P: 1.6972095
• Molar Refractivity: 65.5664 cm^3
• Polarizability: 24.291964 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%